CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-341.900578
Energy at 298.15K	-341.917509
Nuclear repulsion energy	417.313749

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3093	2952	0.00
2	A₁'	1576	1505	0.00
3	A₁'	1376	1314	0.00
4	A₁'	929	887	0.00
5	A₁'	769	734	0.00
6	A₁'	583	557	0.00
7	A₁"	3125	2983	0.00
8	A₁"	1319	1259	0.00
9	A₁"	1015	969	0.00
10	A₁"	59	56	0.00
11	A₂'	3149	3006	0.00
12	A₂'	1231	1175	0.00
13	A₂'	823	786	0.00
14	A₂"	3080	2939	92.78
15	A₂"	1566	1495	4.30
16	A₂"	1413	1349	0.00
17	A₂"	986	941	22.71
18	A₂"	684	653	56.83
19	E'	3157	3013	60.64
19	E'	3157	3013	60.64
20	E'	3088	2947	71.50
20	E'	3088	2947	71.50
21	E'	1566	1495	9.47
21	E'	1566	1495	9.47
22	E'	1375	1313	4.19
22	E'	1375	1313	4.19
23	E'	1357	1295	1.50
23	E'	1357	1295	1.50
24	E'	1045	997	22.44
24	E'	1045	997	22.44
25	E'	877	837	2.55
25	E'	877	837	2.55
26	E'	844	806	8.30
26	E'	844	806	8.30
27	E'	414	395	0.10
27	E'	414	395	0.10
28	E"	3130	2987	0.00
28	E"	3130	2987	0.00
29	E"	3078	2938	0.00
29	E"	3078	2938	0.00
30	E"	1555	1485	0.00
30	E"	1555	1485	0.00
31	E"	1380	1317	0.00
31	E"	1380	1317	0.00
32	E"	1367	1305	0.00
32	E"	1367	1305	0.00
33	E"	1207	1153	0.00
33	E"	1207	1153	0.00
34	E"	1010	964	0.00
34	E"	1010	964	0.00
35	E"	573	547	0.00
35	E"	573	547	0.00
36	E"	312	297	0.00
36	E"	312	297	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40721.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 38869.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G

A	B	C
0.08524	0.08057	0.08057

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.317
N2	0.000	0.000	-1.317
C3	0.000	1.414	0.788
C4	1.225	-0.707	0.788
C5	-1.225	-0.707	0.788
C6	0.000	1.414	-0.788
C7	-1.225	-0.707	-0.788
C8	1.225	-0.707	-0.788
H9	0.891	1.912	1.187
H10	-0.891	1.912	1.187
H11	1.210	-1.728	1.187
H12	2.101	-0.184	1.187
H13	-2.101	-0.184	1.187
H14	-1.210	-1.728	1.187
H15	-0.891	1.912	-1.187
H16	0.891	1.912	-1.187
H17	-1.210	-1.728	-1.187
H18	-2.101	-0.184	-1.187
H19	2.101	-0.184	-1.187
H20	1.210	-1.728	-1.187

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.6338	1.5096	1.5096	1.5096	2.5360	2.5360	2.5360	2.1132	2.1132	2.1132	2.1132	2.1132	2.1132	3.2740	3.2740	3.2740	3.2740	3.2740	3.2740
N2	2.6338		2.5360	2.5360	2.5360	1.5096	1.5096	1.5096	3.2740	3.2740	3.2740	3.2740	3.2740	3.2740	2.1132	2.1132	2.1132	2.1132	2.1132	2.1132
C3	1.5096	2.5360		2.4491	2.4491	1.5767	2.9128	2.9128	1.0958	1.0958	3.3901	2.6699	2.6699	3.3901	2.2236	2.2236	3.9034	3.2973	3.2973	3.9034
C4	1.5096	2.5360	2.4491		2.4491	2.9128	2.9128	1.5767	2.6699	3.3901	1.0958	1.0958	3.3901	2.6699	3.9034	3.2973	3.2973	3.9034	2.2236	2.2236
C5	1.5096	2.5360	2.4491	2.4491		2.9128	1.5767	2.9128	3.3901	2.6699	2.6699	3.3901	1.0958	1.0958	3.2973	3.9034	2.2236	2.2236	3.9034	3.2973
C6	2.5360	1.5096	1.5767	2.9128	2.9128		2.4491	2.4491	2.2236	2.2236	3.9034	3.2973	3.2973	3.9034	1.0958	1.0958	3.3901	2.6699	2.6699	3.3901
C7	2.5360	1.5096	2.9128	2.9128	1.5767	2.4491		2.4491	3.9034	3.2973	3.2973	3.9034	2.2236	2.2236	2.6699	3.3901	1.0958	1.0958	3.3901	2.6699
C8	2.5360	1.5096	2.9128	1.5767	2.9128	2.4491	2.4491		3.2973	3.9034	2.2236	2.2236	3.9034	3.2973	3.3901	2.6699	2.6699	3.3901	1.0958	1.0958
H9	2.1132	3.2740	1.0958	2.6699	3.3901	2.2236	3.9034	3.2973		1.7820	3.6533	2.4203	3.6533	4.2024	2.9687	2.3744	4.8267	4.3571	3.3905	4.3571
H10	2.1132	3.2740	1.0958	3.3901	2.6699	2.2236	3.2973	3.9034	1.7820		4.2024	3.6533	2.4203	3.6533	2.3744	2.9687	4.3571	3.3905	4.3571	4.8267
H11	2.1132	3.2740	3.3901	1.0958	2.6699	3.9034	3.2973	2.2236	3.6533	4.2024		1.7820	3.6533	2.4203	4.8267	4.3571	3.3905	4.3571	2.9687	2.3744
H12	2.1132	3.2740	2.6699	1.0958	3.3901	3.2973	3.9034	2.2236	2.4203	3.6533	1.7820		4.2024	3.6533	4.3571	3.3905	4.3571	4.8267	2.3744	2.9687
H13	2.1132	3.2740	2.6699	3.3901	1.0958	3.2973	2.2236	3.9034	3.6533	2.4203	3.6533	4.2024		1.7820	3.3905	4.3571	2.9687	2.3744	4.8267	4.3571
H14	2.1132	3.2740	3.3901	2.6699	1.0958	3.9034	2.2236	3.2973	4.2024	3.6533	2.4203	3.6533	1.7820		4.3571	4.8267	2.3744	2.9687	4.3571	3.3905
H15	3.2740	2.1132	2.2236	3.9034	3.2973	1.0958	2.6699	3.3901	2.9687	2.3744	4.8267	4.3571	3.3905	4.3571		1.7820	3.6533	2.4203	3.6533	4.2024
H16	3.2740	2.1132	2.2236	3.2973	3.9034	1.0958	3.3901	2.6699	2.3744	2.9687	4.3571	3.3905	4.3571	4.8267	1.7820		4.2024	3.6533	2.4203	3.6533
H17	3.2740	2.1132	3.9034	3.2973	2.2236	3.3901	1.0958	2.6699	4.8267	4.3571	3.3905	4.3571	2.9687	2.3744	3.6533	4.2024		1.7820	3.6533	2.4203
H18	3.2740	2.1132	3.2973	3.9034	2.2236	2.6699	1.0958	3.3901	4.3571	3.3905	4.3571	4.8267	2.3744	2.9687	2.4203	3.6533	1.7820		4.2024	3.6533
H19	3.2740	2.1132	3.2973	2.2236	3.9034	2.6699	3.3901	1.0958	3.3905	4.3571	2.9687	2.3744	4.8267	4.3571	3.6533	2.4203	3.6533	4.2024		1.7820
H20	3.2740	2.1132	3.9034	2.2236	3.2973	3.3901	2.6699	1.0958	4.3571	4.8267	2.3744	2.9687	4.3571	3.3905	4.2024	3.6533	2.4203	3.6533	1.7820

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.496	N1	C3	H9	107.342
N1	C3	H10	107.342	N1	C4	C8	110.496
N1	C4	H11	107.342	N1	C4	H12	107.342
N1	C5	C7	110.496	N1	C5	H13	107.342
N1	C5	H14	107.342	N2	C6	C3	110.496
N2	C6	H15	107.342	N2	C6	H16	107.342
N2	C7	C5	110.496	N2	C7	H17	107.342
N2	C7	H18	107.342	N2	C8	C4	110.496
N2	C8	H19	107.342	N2	C8	H20	107.342
C3	N1	C4	108.428	C3	N1	C5	108.428
C3	C6	H15	111.344	C3	C6	H16	111.344
C4	N1	C5	108.428	C4	C8	H19	111.344
C4	C8	H20	111.344	C5	C6	H15	100.718
C5	C6	H16	150.419	C6	N2	C7	108.428
C6	N2	C8	108.428	C6	C3	H9	111.344
C6	C3	H10	111.344	C7	N2	C8	108.428
C7	C5	H13	111.344	C7	C5	H14	111.344
C8	C4	H11	111.344	C8	C4	H12	111.344
H9	C3	H10	108.803	H11	C4	H12	108.803
H13	C5	H14	108.803	H15	C6	H16	108.803
H17	C7	H18	108.803	H19	C8	H20	108.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-341.900578
Energy at 298.15K	-341.917509
HF Energy	-341.144802
Nuclear repulsion energy	417.311741

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	2983	0.00
2	A₁	3093	2952	0.00
3	A₁	1576	1505	0.00
4	A₁	1376	1314	0.00
5	A₁	1319	1259	0.00
6	A₁	1015	969	0.00
7	A₁	929	887	0.00
8	A₁	769	734	0.00
9	A₁	583	557	0.00
10	A₁	59	56	0.00
11	A₂	3149	3006	0.00
12	A₂	3080	2939	92.78
13	A₂	1566	1495	4.30
14	A₂	1413	1349	0.00
15	A₂	1231	1175	0.00
16	A₂	986	941	22.71
17	A₂	823	786	0.00
18	A₂	684	653	56.79
19	E	3157	3013	60.63
19	E	3157	3013	60.63
20	E	3130	2987	0.00
20	E	3130	2987	0.00
21	E	3088	2947	71.49
21	E	3088	2947	71.49
22	E	3078	2938	0.00
22	E	3078	2938	0.00
23	E	1566	1495	9.47
23	E	1566	1495	9.47
24	E	1555	1485	0.00
24	E	1555	1485	0.00
25	E	1380	1317	0.00
25	E	1380	1317	0.00
26	E	1375	1313	4.19
26	E	1375	1313	4.19
27	E	1367	1305	0.00
27	E	1367	1305	0.00
28	E	1357	1295	1.50
28	E	1357	1295	1.50
29	E	1207	1153	0.00
29	E	1207	1153	0.00
30	E	1045	997	22.41
30	E	1045	997	22.41
31	E	1010	964	0.00
31	E	1010	964	0.00
32	E	878	838	2.56
32	E	878	838	2.56
33	E	844	806	8.30
33	E	844	806	8.30
34	E	573	547	0.00
34	E	573	547	0.00
35	E	414	395	0.10
35	E	414	395	0.10
36	E	312	297	0.00
36	E	312	297	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40721.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 38868.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G

A	B	C
0.08524	0.08056	0.08056

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.317
N2	0.000	0.000	-1.317
C3	-0.000	1.414	0.788
C4	1.225	-0.707	0.788
C5	-1.224	-0.707	0.788
C6	0.000	1.414	-0.788
C7	-1.225	-0.707	-0.788
C8	1.224	-0.707	-0.788
H9	0.891	1.912	1.187
H10	-0.891	1.912	1.187
H11	1.210	-1.727	1.187
H12	2.101	-0.184	1.187
H13	-2.101	-0.185	1.187
H14	-1.210	-1.728	1.187
H15	-0.891	1.912	-1.187
H16	0.891	1.912	-1.187
H17	-1.210	-1.727	-1.187
H18	-2.101	-0.184	-1.187
H19	2.101	-0.185	-1.187
H20	1.210	-1.728	-1.187

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.6339	1.5096	1.5096	1.5096	2.5360	2.5360	2.5360	2.1132	2.1132	2.1132	2.1132	2.1132	2.1132	3.2742	3.2740	3.2742	3.2740	3.2742	3.2740
N2	2.6339		2.5360	2.5360	2.5360	1.5096	1.5096	1.5096	3.2742	3.2740	3.2742	3.2740	3.2742	3.2740	2.1132	2.1132	2.1132	2.1132	2.1132	2.1132
C3	1.5096	2.5360		2.4491	2.4491	1.5766	2.9126	2.9129	1.0958	1.0958	3.3901	2.6698	2.6700	3.3901	2.2236	2.2236	3.9034	3.2969	3.2976	3.9034
C4	1.5096	2.5360	2.4491		2.4492	2.9126	2.9129	1.5766	2.6700	3.3901	1.0958	1.0958	3.3901	2.6698	3.9034	3.2969	3.2976	3.9034	2.2236	2.2236
C5	1.5096	2.5360	2.4491	2.4492		2.9129	1.5766	2.9126	3.3901	2.6698	2.6700	3.3901	1.0958	1.0958	3.2976	3.9034	2.2236	2.2236	3.9034	3.2969
C6	2.5360	1.5096	1.5766	2.9126	2.9129		2.4491	2.4491	2.2236	2.2236	3.9034	3.2969	3.2976	3.9034	1.0958	1.0958	3.3901	2.6698	2.6700	3.3901
C7	2.5360	1.5096	2.9126	2.9129	1.5766	2.4491		2.4492	3.9034	3.2969	3.2976	3.9034	2.2236	2.2236	2.6700	3.3901	1.0958	1.0958	3.3901	2.6698
C8	2.5360	1.5096	2.9129	1.5766	2.9126	2.4491	2.4492		3.2976	3.9034	2.2236	2.2236	3.9034	3.2969	3.3901	2.6698	2.6700	3.3901	1.0958	1.0958
H9	2.1132	3.2742	1.0958	2.6700	3.3901	2.2236	3.9034	3.2976		1.7820	3.6533	2.4203	3.6533	4.2023	2.9686	2.3744	4.8269	4.3568	3.3912	4.3574
H10	2.1132	3.2740	1.0958	3.3901	2.6698	2.2236	3.2969	3.9034	1.7820		4.2023	3.6533	2.4203	3.6533	2.3744	2.9689	4.3568	3.3899	4.3574	4.8266
H11	2.1132	3.2742	3.3901	1.0958	2.6700	3.9034	3.2976	2.2236	3.6533	4.2023		1.7820	3.6533	2.4203	4.8269	4.3568	3.3912	4.3574	2.9686	2.3744
H12	2.1132	3.2740	2.6698	1.0958	3.3901	3.2969	3.9034	2.2236	2.4203	3.6533	1.7820		4.2023	3.6533	4.3568	3.3899	4.3574	4.8266	2.3744	2.9689
H13	2.1132	3.2742	2.6700	3.3901	1.0958	3.2976	2.2236	3.9034	3.6533	2.4203	3.6533	4.2023		1.7820	3.3912	4.3574	2.9686	2.3744	4.8269	4.3568
H14	2.1132	3.2740	3.3901	2.6698	1.0958	3.9034	2.2236	3.2969	4.2023	3.6533	2.4203	3.6533	1.7820		4.3574	4.8266	2.3744	2.9689	4.3568	3.3899
H15	3.2742	2.1132	2.2236	3.9034	3.2976	1.0958	2.6700	3.3901	2.9686	2.3744	4.8269	4.3568	3.3912	4.3574		1.7820	3.6533	2.4203	3.6533	4.2023
H16	3.2740	2.1132	2.2236	3.2969	3.9034	1.0958	3.3901	2.6698	2.3744	2.9689	4.3568	3.3899	4.3574	4.8266	1.7820		4.2023	3.6533	2.4203	3.6533
H17	3.2742	2.1132	3.9034	3.2976	2.2236	3.3901	1.0958	2.6700	4.8269	4.3568	3.3912	4.3574	2.9686	2.3744	3.6533	4.2023		1.7820	3.6533	2.4203
H18	3.2740	2.1132	3.2969	3.9034	2.2236	2.6698	1.0958	3.3901	4.3568	3.3899	4.3574	4.8266	2.3744	2.9689	2.4203	3.6533	1.7820		4.2023	3.6533
H19	3.2742	2.1132	3.2976	2.2236	3.9034	2.6700	3.3901	1.0958	3.3912	4.3574	2.9686	2.3744	4.8269	4.3568	3.6533	2.4203	3.6533	4.2023		1.7820
H20	3.2740	2.1132	3.9034	2.2236	3.2969	3.3901	2.6698	1.0958	4.3574	4.8266	2.3744	2.9689	4.3568	3.3899	4.2023	3.6533	2.4203	3.6533	1.7820

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.498	N1	C3	H9	107.339
N1	C3	H10	107.339	N1	C4	C8	110.498
N1	C4	H11	107.339	N1	C4	H12	107.339
N1	C5	C7	110.498	N1	C5	H13	107.339
N1	C5	H14	107.339	N2	C6	C3	110.498
N2	C6	H15	107.339	N2	C6	H16	107.339
N2	C7	C5	110.498	N2	C7	H17	107.339
N2	C7	H18	107.339	N2	C8	C4	110.498
N2	C8	H19	107.339	N2	C8	H20	107.339
C3	N1	C4	108.425	C3	N1	C5	108.425
C3	C6	H15	111.347	C3	C6	H16	111.349
C4	N1	C5	108.425	C4	C8	H19	111.346
C4	C8	H20	111.349	C5	C6	H15	100.732
C5	C6	H16	150.406	C6	N2	C7	108.425
C6	N2	C8	108.425	C6	C3	H9	111.347
C6	C3	H10	111.349	C7	N2	C8	108.425
C7	C5	H13	111.346	C7	C5	H14	111.349
C8	C4	H11	111.346	C8	C4	H12	111.349
H9	C3	H10	108.801	H11	C4	H12	108.801
H13	C5	H14	108.801	H15	C6	H16	108.801
H17	C7	H18	108.801	H19	C8	H20	108.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)